[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C39H70NO9P — CID 156964430

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156964430) has the molecular formula C39H70NO9P and a molecular weight of 727.96 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 156964430
• Molecular Formula: C39H70NO9P
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.48
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C39H70NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h6,8,12-13,17,20,24,28,36-37,41H,3-5,7,9-11,14-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45)/b8-6+,13-12-,20-17+,28-24+/t36?,37-/m1/s1
• InChIKey: CZBQDSNPHWYJEG-QTOZREJXSA-N
• XLogP: 9.35
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156964430) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is CZBQDSNPHWYJEG-QTOZREJXSA-N. The full InChI is InChI=1S/C39H70NO9P/c1-3-5-7-9-11-12-13-14-15-16-18-22-26-30-38(42)46-34-37(35-48-50(44,45)47-33-32-40)49-39(43)31-27-23-19-21-25-29-36(41)28-24-20-17-10-8-6-4-2/h6,8,12-13,17,20,24,28,36-37,41H,3-5,7,9-11,14-16,18-19,21-23,25-27,29-35,40H2,1-2H3,(H,44,45)/b8-6+,13-12-,20-17+,28-24+/t36?,37-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 727.96 g/mol, XLogP of 9.35, 35 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).